4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid

• ChemBase编号: 753856
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: n1c(N2CC(C(=O)O)NCC2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCNC(C1)C(=O)O
• InChI: InChI=1S/C14H21N5O3/c20-10-2-6-18(7-3-10)12-1-4-16-14(17-12)19-8-5-15-11(9-19)13(21)22/h1,4,10-11,15,20H,2-3,5-9H2,(H,21,22)
• InChIKey: YXUHCILGEJRECZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid
• 别名: 4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1449699
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.6422977
• LogD (pH = 7.4): -2.4712884
• Log P: -2.4702785
• 摩尔折射率: 82.1486 cm^3
• 极化性: 30.514984 Å^3
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.23
• LOG S: -3.71
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 3